3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole

C25H21ClN2O3 — CID 58913658

IUPAC3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21ClN2O3/c1-16-24(18-7-9-22-23(13-18)30-12-11-29-22)25(28-27-16)20-14-19(26)8-10-21(20)31-15-17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
InChIKeyDKPFMXAHOALIGI-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.06
Rot. Bonds5

About 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole

3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole (PubChem CID 58913658) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
PubChem CID58913658
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21ClN2O3/c1-16-24(18-7-9-22-23(13-18)30-12-11-29-22)25(28-27-16)20-14-19(26)8-10-21(20)31-15-17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
InChIKeyDKPFMXAHOALIGI-UHFFFAOYSA-N
XLogP6.06
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol
CID 135651972
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 71161145
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzamide
CID 8799672
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
CID 2022938
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzaldehyde
CID 172650789
3-(3-chloro-4-phenylmethoxyphenyl)-5-methyl-1H-pyrazole
CID 58913514
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyridine
CID 70971545

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole (CID 58913658) is 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole is Cc1[nH]nc(-c2cc(Cl)ccc2OCc2ccccc2)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The InChIKey is DKPFMXAHOALIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16-24(18-7-9-22-23(13-18)30-12-11-29-22)25(28-27-16)20-14-19(26)8-10-21(20)31-15-17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,28).
What are the key properties of 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole has a molecular weight of 432.91 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 58913658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).